CID 77045

3508-77-8

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

CCOC(=O)C(CC=C)(CC=C)C(=O)C

InChI

InChI=1S/C12H18O3/c1-5-8-12(9-6-2,10(4)13)11(14)15-7-3/h5-6H,1-2,7-9H2,3-4H3

InChIKey

IOZNORWPBHWYBA-UHFFFAOYSA-N

Compound name

ethyl 2-acetyl-2-prop-2-enylpent-4-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 210.1256 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	211.132876	148.4
[M+Na]+	233.114818	154.5
[M-H]-	209.118324	148.3
[M+NH4]+	228.159423	167.3
[M+K]+	249.088758	153.0
[M+H-H2O]+	193.122860	143.8
[M+HCOO]-	255.123801	168.4
[M+CH3COO]-	269.139451	188.8
[M+Na-2H]-	231.100266	150.9
[M]+	210.12505142	151.8
[M]-	210.12614858	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe